N,N-dibenzyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)bicyclo[2.2.1]heptan-2-amine

C27H36BNO2 — CID 138984460

IUPACN,N-dibenzyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)bicyclo[2.2.1]heptan-2-amine
SMILESCC1(C)OB(C2C3CCC(C3)C2N(Cc2ccccc2)Cc2ccccc2)OC1(C)C
InChIInChI=1S/C27H36BNO2/c1-26(2)27(3,4)31-28(30-26)24-22-15-16-23(17-22)25(24)29(18-20-11-7-5-8-12-20)19-21-13-9-6-10-14-21/h5-14,22-25H,15-19H2,1-4H3
InChIKeyTUOQOXLFBLXPEF-UHFFFAOYSA-N
MW417.40 g/mol
LogP5.95
Rot. Bonds6

About N,N-dibenzyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)bicyclo[2.2.1]heptan-2-amine

N,N-dibenzyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)bicyclo[2.2.1]heptan-2-amine (PubChem CID 138984460) has the molecular formula C27H36BNO2 and a molecular weight of 417.40 g/mol. Its IUPAC name is N,N-dibenzyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)bicyclo[2.2.1]heptan-2-amine.

Molecular Properties

Compound NameN,N-dibenzyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)bicyclo[2.2.1]heptan-2-amine
PubChem CID138984460
Molecular FormulaC27H36BNO2
Molecular Weight417.40 g/mol
Exact Mass417.28
IUPAC NameN,N-dibenzyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)bicyclo[2.2.1]heptan-2-amine
SMILESCC1(C)OB(C2C3CCC(C3)C2N(Cc2ccccc2)Cc2ccccc2)OC1(C)C
InChIInChI=1S/C27H36BNO2/c1-26(2)27(3,4)31-28(30-26)24-22-15-16-23(17-22)25(24)29(18-20-11-7-5-8-12-20)19-21-13-9-6-10-14-21/h5-14,22-25H,15-19H2,1-4H3
InChIKeyTUOQOXLFBLXPEF-UHFFFAOYSA-N
XLogP5.95
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.40
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-dibenzyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)bicyclo[2.2.1]heptan-2-amine?
The IUPAC name of N,N-dibenzyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)bicyclo[2.2.1]heptan-2-amine (CID 138984460) is N,N-dibenzyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)bicyclo[2.2.1]heptan-2-amine.
What is the SMILES notation for N,N-dibenzyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)bicyclo[2.2.1]heptan-2-amine?
The canonical SMILES for N,N-dibenzyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)bicyclo[2.2.1]heptan-2-amine is CC1(C)OB(C2C3CCC(C3)C2N(Cc2ccccc2)Cc2ccccc2)OC1(C)C.
What is the InChIKey of N,N-dibenzyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)bicyclo[2.2.1]heptan-2-amine?
The InChIKey is TUOQOXLFBLXPEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36BNO2/c1-26(2)27(3,4)31-28(30-26)24-22-15-16-23(17-22)25(24)29(18-20-11-7-5-8-12-20)19-21-13-9-6-10-14-21/h5-14,22-25H,15-19H2,1-4H3.
What are the key properties of N,N-dibenzyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)bicyclo[2.2.1]heptan-2-amine?
N,N-dibenzyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)bicyclo[2.2.1]heptan-2-amine has a molecular weight of 417.40 g/mol, XLogP of 5.95, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibenzyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)bicyclo[2.2.1]heptan-2-amine is sourced from PubChem (CID 138984460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).